2-(2-aminophenyl)-N-[5-[(1R,3R)-3-[5-[[2-(2-aminophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

C26H28N8O2S2 — CID 90163237

About 2-(2-aminophenyl)-N-[5-[(1R,3R)-3-[5-[[2-(2-aminophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(2-aminophenyl)-N-[5-[(1R,3R)-3-[5-[[2-(2-aminophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 90163237) has the molecular formula C26H28N8O2S2 and a molecular weight of 548.70 g/mol. Its IUPAC name is 2-(2-aminophenyl)-N-[5-[(1R,3R)-3-[5-[[2-(2-aminophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(2-aminophenyl)-N-[5-[(1R,3R)-3-[5-[[2-(2-aminophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 90163237
• Molecular Formula: C26H28N8O2S2
• Molecular Weight: 548.70 g/mol
• Exact Mass: 548.18
• IUPAC Name: 2-(2-aminophenyl)-N-[5-[(1R,3R)-3-[5-[[2-(2-aminophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: Nc1ccccc1CC(=O)Nc1nnc([C@@H]2CCC[C@@H](c3nnc(NC(=O)Cc4ccccc4N)s3)C2)s1
• InChI: InChI=1S/C26H28N8O2S2/c27-19-10-3-1-6-15(19)13-21(35)29-25-33-31-23(37-25)17-8-5-9-18(12-17)24-32-34-26(38-24)30-22(36)14-16-7-2-4-11-20(16)28/h1-4,6-7,10-11,17-18H,5,8-9,12-14,27-28H2,(H,29,33,35)(H,30,34,36)/t17-,18-/m1/s1
• InChIKey: MAZGYIBRFYOZFC-QZTJIDSGSA-N
• XLogP: 4.36
• TPSA: 161.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.70
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)-N-[5-[(1R,3R)-3-[5-[[2-(2-aminophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-(2-aminophenyl)-N-[5-[(1R,3R)-3-[5-[[2-(2-aminophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 90163237) is 2-(2-aminophenyl)-N-[5-[(1R,3R)-3-[5-[[2-(2-aminophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-(2-aminophenyl)-N-[5-[(1R,3R)-3-[5-[[2-(2-aminophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-(2-aminophenyl)-N-[5-[(1R,3R)-3-[5-[[2-(2-aminophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is Nc1ccccc1CC(=O)Nc1nnc([C@@H]2CCC[C@@H](c3nnc(NC(=O)Cc4ccccc4N)s3)C2)s1.

What is the InChIKey of 2-(2-aminophenyl)-N-[5-[(1R,3R)-3-[5-[[2-(2-aminophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is MAZGYIBRFYOZFC-QZTJIDSGSA-N. The full InChI is InChI=1S/C26H28N8O2S2/c27-19-10-3-1-6-15(19)13-21(35)29-25-33-31-23(37-25)17-8-5-9-18(12-17)24-32-34-26(38-24)30-22(36)14-16-7-2-4-11-20(16)28/h1-4,6-7,10-11,17-18H,5,8-9,12-14,27-28H2,(H,29,33,35)(H,30,34,36)/t17-,18-/m1/s1.

What are the key properties of 2-(2-aminophenyl)-N-[5-[(1R,3R)-3-[5-[[2-(2-aminophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?

2-(2-aminophenyl)-N-[5-[(1R,3R)-3-[5-[[2-(2-aminophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 548.70 g/mol, XLogP of 4.36, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-aminophenyl)-N-[5-[(1R,3R)-3-[5-[[2-(2-aminophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 90163237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).